Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Compound

	ID:	1498
	Name:	1,2-bis(7-methyloctyl) benzene-1,2-dicarboxylate
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Diisononyl phthalate
	Labels:
	CAS:	68515-48-0
	InChi Code:	InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3

Properties

M5.logHLn: Biotransformation half-lives in fish

Value	Source or prediction
-0.459174539	experimental value
0.0588	Tab2.Model_5: Metab. biotransf. fish (Training set)